Compound Detail
CHEMBL1088051
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C[C@@H](Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL1088051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAYLYXKSDLQKDM-GFCCVEGCSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
2.46
ALogP
8
HBA
3
HBD
153.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 8.52 | 7.255 | 3.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 35.0 | % | Rattus norvegicus |
| T1/2 | 0.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HCV 1b after 72 hrs by replicon assay | 19515564 |
| Hepatitis C virus | IC50 | = | 1017.0 | nM | 5.99 | Antiviral activity against HCV 1b after 72 hrs by replicon assay in presence of ... | 19515564 |
| Cytochrome P450 2C9 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of CYP2C9 | 19515564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19515564 | 10.1016/j.bmcl.2009.05.091 | Hepatitis C virus | 3 |
| 19515564 | 10.1016/j.bmcl.2009.05.091 | Rattus norvegicus | 2 |
| 19515564 | 10.1016/j.bmcl.2009.05.091 | Plasma | 1 |
| 19515564 | 10.1016/j.bmcl.2009.05.091 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine